GENERAL INFO

Title: 000256076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -483.654218014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 1.4606 -1.6028 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5834 -68.7979 -73.3556 -4.2967 7.9411 2.7950

JOB |

Energies

Energy Value Units
SCF Done: -483.654218906 Eh
Zero-point correction 0.265626 Eh
Thermal correction to Energy 0.280340 Eh
Thermal correction to Enthalpy 0.281284 Eh
Thermal correction to Gibbs Free Energy 0.222020 Eh
Sum of electronic and zero-point Energies -483.388593 Eh
Sum of electronic and thermal Energies -483.373879 Eh
Sum of electronic and thermal Enthalpies -483.372935 Eh
Sum of electronic and thermal Free Energies -483.432199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 -1.2783 -1.7499 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6640 -68.3686 -73.6237 -3.5053 -8.3565 -2.2161

Report data Creative Commons License
This HTML file Creative Commons License